60128562 -OEChem-05072405043D 54 57 0 1 0 0 0 0 0999 V2000 -5.3845 -1.4318 1.0543 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 1.4524 0.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3663 -0.4676 0.1055 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.8666 0.1621 -0.9062 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 -3.7058 -0.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9851 -0.1852 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3257 0.5929 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2531 0.3735 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5351 1.1228 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0691 -1.2139 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 -0.3468 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1691 1.4020 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7032 -0.9345 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8441 -1.8232 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4383 0.1023 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 -0.7996 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 -1.2099 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8102 0.6685 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4157 0.8949 -1.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 1.0632 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -0.7437 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8334 -0.2343 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 1.8948 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6724 -0.4441 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2029 0.3450 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0024 -0.3724 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0983 1.2363 -1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2826 3.3579 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8678 0.5179 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4237 1.3128 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 -2.5866 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1145 1.4936 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3205 0.2788 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1929 1.9671 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -2.2459 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8356 2.4270 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0289 -1.7628 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9355 -1.8803 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4427 -2.4943 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5820 -2.2022 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2896 -1.8374 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5754 1.7150 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7138 0.0026 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4702 1.2460 -2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1683 1.6694 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 1.4670 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 -1.2759 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3561 -0.9899 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7619 1.8620 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 3.9336 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 3.6686 0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8182 3.6179 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9013 0.5888 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1112 1.9995 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 21 2 0 0 0 0 4 25 1 0 0 0 0 5 31 3 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 19 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 13 2 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 11 20 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 22 2 3 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 2 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 60128562 > 0.8 > 2 8 13 15 11 5 3 16 12 6 4 9 14 7 1 10 > 41 1 -0.08 10 -0.15 12 -0.15 13 -0.15 14 0.37 15 0.08 16 -0.15 17 0.11 18 -0.18 2 -0.15 20 -0.15 21 0.33 22 -0.15 23 -0.06 24 0.04 25 0.23 26 -0.15 27 -0.15 28 0.14 29 -0.15 3 -0.84 30 -0.15 31 0.49 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 53 0.15 54 0.15 6 0.1 7 0.37 8 0.03 9 -0.15 > 5.2 > 8 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 acceptor 5 1 4 21 24 25 rings 6 2 11 15 16 20 23 rings 6 24 25 26 27 29 30 rings 6 6 8 9 10 12 13 rings > 31 > 0 > 0 > 1 > 1 > 0 > 1 > 1 > 03957D3200000002 > 100.3375 > 40.669 > 10050765 1 18051131397732986579 10076449 9 18413670210291485529 10165383 225 18335415752435783277 10299344 5 18411139147593454154 10674148 151 18040712589163244432 11135926 11 18335408071821766591 11211813 89 18412544318610333849 11315181 36 18410296917127827633 11524674 6 16773797021760741598 12089408 11 18260265265831501010 12104220 1 18060143124785766937 12643181 29 18413105086725896739 12758862 11 18131062770604977465 12758862 56 18411131471975122600 12838862 33 18341878689318944931 14117953 113 18201722859879041132 14118638 360 17988085487702882106 14251764 46 18410293609686381281 15183329 4 18343579638070309947 15247644 1 16271927116715535662 15510794 2 18186523210830937770 15849732 13 17967813851692428231 16087824 20 18339923719718586425 19315958 150 18410859845744199022 19841028 212 17531803550980867962 21150785 3 16732702757814048584 21267235 1 18409450292963612216 21360443 120 18260266317624216011 21365058 27 14851604371913341185 21792934 111 18271798030094194952 21792961 116 18334571309640161437 22311459 1 18343300361947997633 232437 2 18410012148201461419 23559900 14 18198894989034467352 23576562 1 18117545440106152989 249057 3 18411136961048944564 335352 9 18412821404763113543 4017518 198 17346883359898965799 439807 62 18412262827424048752 45270241 37 18040442110231245662 504579 68 18335149708960309636 5283156 175 18408886227041049056 59521270 166 18335981973893715877 6009941 240 17749111106255896499 6081469 158 18261109652317943820 6371380 46 18202558506127953171 6691757 9 16917076594359506247 67123 10 17676489449208309121 > 621 32.54 2.42 0.94 32.05 0.48 0.14 -1.68 4.1 -1.26 -0.01 -0.4 -0.11 -0.08 > 1338.838 > 343 > 2 5 10 $$$$